crazy-rookie / deltaspin

Self-adaptive spin constraint method based on cDFT, embedd in VASP

DeltaSpin

DeltaSpin is a self-adaptive spin-constraining method based on cDFT, embedded in VASP.

Please cite
Cai, Z., & Xu, B. (2022). First-principles Study of Spin Fluctuations Using Self-adaptive Spin-constrained DFT. https://doi.org/10.48550/arXiv.2208.04551

SOURCE CODE ACCESS

To obtain the source code, please send an email to [email protected].

Requirements and Installation Guide

The system requirements, including all software dependencies and operating systems, are the same as those for the original Vienna Ab initio Simulation Package (VASP).

In addition to following the original routine for compiling vasp_ncl, which may take several minutes, please make sure to:

1. Clone the entire repository, not just the deltaspin directory.
2. Use Intel toolchain >= 2019 / oneAPI >= 2020.
3. In some version of the Intel compiler, you may need to modify FFLAGS in makefile.include as FFLAGS = -assume byterecl -w -warn nointerfaces to turn off type checking due to some old type casting techniques used in the VASP codebase.

Getting Started

1. Change your working directory to examples/metal/Fe, and simply run the binary bin/vasp_ncl, or submit it to your own cluster like a normal VASP task.
2. Wait for the calculation to complete. The time required may depend on your system specifications (approximately 20 minutes on a 56-core Intel machine).
3. Once the calculation is complete, the obtained magnetic moments MW_current in the output OSZICAR should equal the value M_CONSTR set in the input INCAR. All VASP outputs, such as the total energy and electronic structure, correspond to the obtained constrained state.

More Instructions

Please download the manual DeltaSpin_manual.pdf for additional information.